============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 12 0.900 -1.965 -4.082 0.762 -99.200 -91.000 TYR 17 0.840 5.512 -2.518 -2.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fryA29 ARG 1 H -0.01 0.00 0.09 -0.55 8.46 7.99 1fryA29 ARG 1 HA 0.04 -0.06 0.19 -0.75 4.34 3.76 1fryA29 ARG 1 HB3 0.09 -0.05 -0.16 -0.04 1.80 1.64 1fryA29 ARG 1 HG3 -0.35 0.03 0.03 -0.04 1.67 1.34 1fryA29 ARG 1 HD3 -0.30 -0.12 0.01 -0.04 3.22 2.77 1fryA29 ARG 1 HB2 -0.05 0.06 0.01 -0.04 1.90 1.89 1fryA29 ARG 1 HG2 -0.92 -0.19 -0.03 -0.04 1.67 0.49 1fryA29 ARG 1 HD2 -0.15 0.12 -0.05 -0.04 3.22 3.10 1fryA29 GLY 2 H 0.01 0.23 0.01 -0.55 8.43 8.13 1fryA29 GLY 2 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1fryA29 GLY 2 HA3 0.03 0.00 0.54 -0.51 4.01 4.07 1fryA29 LEU 3 H 0.02 0.10 0.14 -0.55 8.37 8.08 1fryA29 LEU 3 HA 0.01 0.08 0.39 -0.75 4.35 4.07 1fryA29 LEU 3 HB3 0.01 -0.27 0.22 -0.04 1.64 1.55 1fryA29 LEU 3 HG 0.01 0.05 0.14 -0.04 1.64 1.80 1fryA29 LEU 3 HD13 0.02 0.02 0.12 -0.04 0.93 1.05 1fryA29 LEU 3 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1fryA29 LEU 3 HB2 0.01 0.23 0.05 -0.04 1.64 1.89 1fryA29 ARG 4 H 0.00 -0.04 0.23 -0.55 8.46 8.10 1fryA29 ARG 4 HA -0.00 0.33 1.00 -0.75 4.34 4.91 1fryA29 ARG 4 HB3 -0.00 0.06 0.13 -0.04 1.80 1.95 1fryA29 ARG 4 HG3 0.00 0.09 -0.30 -0.04 1.67 1.42 1fryA29 ARG 4 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 1fryA29 ARG 4 HB2 -0.00 -0.02 0.00 -0.04 1.90 1.84 1fryA29 ARG 4 HG2 -0.00 0.05 -0.01 -0.04 1.67 1.67 1fryA29 ARG 4 HD2 0.00 -0.12 0.03 -0.04 3.22 3.09 1fryA29 ARG 5 H 0.00 -0.45 0.13 -0.55 8.46 7.59 1fryA29 ARG 5 HA 0.00 -0.01 0.09 -0.75 4.34 3.67 1fryA29 ARG 5 HB3 -0.00 0.01 0.13 -0.04 1.80 1.89 1fryA29 ARG 5 HG3 -0.00 0.16 0.22 -0.04 1.67 2.00 1fryA29 ARG 5 HD3 -0.00 0.00 0.05 -0.04 3.22 3.22 1fryA29 ARG 5 HB2 -0.00 0.04 -0.38 -0.04 1.90 1.51 1fryA29 ARG 5 HG2 -0.00 -0.16 0.07 -0.04 1.67 1.53 1fryA29 ARG 5 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1fryA29 LEU 6 H 0.00 -0.28 0.16 -0.55 8.37 7.71 1fryA29 LEU 6 HA 0.00 0.24 0.55 -0.75 4.35 4.38 1fryA29 LEU 6 HB3 0.00 0.11 0.12 -0.04 1.64 1.84 1fryA29 LEU 6 HG 0.00 -0.12 0.03 -0.04 1.64 1.51 1fryA29 LEU 6 HD13 0.00 -0.00 0.07 -0.04 0.93 0.96 1fryA29 LEU 6 HD23 0.00 0.05 0.02 -0.04 0.89 0.91 1fryA29 LEU 6 HB2 0.00 -0.08 0.12 -0.04 1.64 1.64 1fryA29 GLY 7 H 0.00 -0.15 -0.36 -0.55 8.43 7.38 1fryA29 GLY 7 HA2 0.00 0.16 0.33 -0.51 4.01 4.00 1fryA29 GLY 7 HA3 0.00 0.11 0.34 -0.51 4.01 3.96 1fryA29 ARG 8 H 0.01 0.11 0.03 -0.55 8.46 8.06 1fryA29 ARG 8 HA 0.01 0.23 1.03 -0.75 4.34 4.85 1fryA29 ARG 8 HB3 0.04 0.01 0.11 -0.04 1.80 1.91 1fryA29 ARG 8 HG3 0.02 0.02 0.06 -0.04 1.67 1.74 1fryA29 ARG 8 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1fryA29 ARG 8 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1fryA29 ARG 8 HG2 0.04 0.17 0.12 -0.04 1.67 1.96 1fryA29 ARG 8 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1fryA29 LYS 9 H 0.01 0.07 0.05 -0.55 8.42 7.98 1fryA29 LYS 9 HA -0.00 0.27 0.68 -0.75 4.32 4.52 1fryA29 LYS 9 HB3 -0.00 0.01 -0.14 -0.04 1.79 1.62 1fryA29 LYS 9 HG3 -0.01 0.02 -0.29 -0.04 1.46 1.14 1fryA29 LYS 9 HD3 -0.01 0.15 0.04 -0.04 1.68 1.82 1fryA29 LYS 9 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 1fryA29 LYS 9 HB2 0.00 -0.24 -0.63 -0.04 1.87 0.96 1fryA29 LYS 9 HG2 -0.01 0.15 -0.19 -0.04 1.46 1.38 1fryA29 LYS 9 HD2 -0.00 -0.03 -0.28 -0.04 1.69 1.33 1fryA29 LYS 9 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1fryA29 ILE 10 H 0.00 0.00 0.12 -0.55 8.25 7.82 1fryA29 ILE 10 HA -0.01 0.11 0.37 -0.75 4.18 3.89 1fryA29 ILE 10 HB 0.00 -0.05 0.13 -0.04 1.89 1.94 1fryA29 ILE 10 HG13 -0.00 -0.11 0.13 -0.04 1.21 1.19 1fryA29 ILE 10 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 1fryA29 ILE 10 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 1fryA29 ILE 10 HG12 -0.00 0.06 0.06 -0.04 1.49 1.57 1fryA29 ALA 11 H 0.00 0.18 -0.14 -0.55 8.40 7.89 1fryA29 ALA 11 HA -0.06 0.21 0.38 -0.75 4.34 4.11 1fryA29 ALA 11 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.29 1fryA29 HIS 12 H -0.04 -0.11 0.19 -0.55 8.41 7.91 1fryA29 HIS 12 HA -0.02 0.22 0.71 -0.75 4.63 4.78 1fryA29 HIS 12 HB3 -0.03 0.05 -0.33 -0.04 3.20 2.85 1fryA29 HIS 12 HD2 -0.04 0.08 -0.06 -0.04 6.97 6.91 1fryA29 HIS 12 HE1 -0.16 0.02 0.00 -0.04 7.75 7.57 1fryA29 HIS 12 HB2 -0.03 0.08 0.04 -0.04 3.26 3.31 1fryA29 GLY 13 H 0.07 0.11 0.22 -0.55 8.43 8.29 1fryA29 GLY 13 HA2 0.10 0.24 0.58 -0.51 4.01 4.42 1fryA29 GLY 13 HA3 -0.08 0.16 0.36 -0.51 4.01 3.94 1fryA29 VAL 14 H 0.03 -0.00 -0.13 -0.55 8.24 7.59 1fryA29 VAL 14 HA 0.10 0.04 0.48 -0.75 4.13 3.99 1fryA29 VAL 14 HB 0.01 0.01 0.07 -0.04 2.12 2.17 1fryA29 VAL 14 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 1fryA29 VAL 14 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 1fryA29 LYS 15 H 0.06 0.14 -0.48 -0.55 8.42 7.58 1fryA29 LYS 15 HA 0.04 0.10 0.30 -0.75 4.32 4.02 1fryA29 LYS 15 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1fryA29 LYS 15 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.33 1fryA29 LYS 15 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1fryA29 LYS 15 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1fryA29 LYS 15 HB2 0.04 0.18 0.03 -0.04 1.87 2.07 1fryA29 LYS 15 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 1fryA29 LYS 15 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1fryA29 LYS 15 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1fryA29 LYS 16 H 0.11 0.03 -0.64 -0.55 8.42 7.37 1fryA29 LYS 16 HA 0.08 0.23 0.86 -0.75 4.32 4.74 1fryA29 LYS 16 HB3 0.08 0.03 0.02 -0.04 1.79 1.87 1fryA29 LYS 16 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 1fryA29 LYS 16 HD3 0.05 -0.08 0.03 -0.04 1.68 1.64 1fryA29 LYS 16 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1fryA29 LYS 16 HB2 0.21 0.02 -0.03 -0.04 1.87 2.03 1fryA29 LYS 16 HG2 0.10 0.09 0.21 -0.04 1.46 1.82 1fryA29 LYS 16 HD2 0.03 0.03 -0.38 -0.04 1.69 1.33 1fryA29 LYS 16 HE2 -0.13 -0.00 -0.02 -0.04 2.99 2.80 1fryA29 TYR 17 H 0.29 0.98 0.32 -0.55 8.29 9.34 1fryA29 TYR 17 HA 0.02 0.15 0.53 -0.75 4.56 4.50 1fryA29 TYR 17 HB3 0.02 -0.07 -0.15 -0.04 2.98 2.74 1fryA29 TYR 17 HD2 0.02 -0.05 -0.13 -0.04 7.15 6.95 1fryA29 TYR 17 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1fryA29 TYR 17 HB2 0.03 0.03 -0.04 -0.04 3.06 3.05 1fryA29 GLY 18 H 0.15 0.03 0.24 -0.55 8.43 8.30 1fryA29 GLY 18 HA2 0.07 -0.11 0.30 -0.51 4.01 3.76 1fryA29 GLY 18 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 1fryA29 PRO 19 HA 0.02 0.06 0.50 -0.51 4.44 4.51 1fryA29 PRO 19 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 1fryA29 PRO 19 HG3 0.04 0.21 -0.03 -0.04 2.03 2.21 1fryA29 PRO 19 HD3 0.06 0.41 -0.07 -0.04 3.65 4.00 1fryA29 PRO 19 HB2 0.02 0.04 -0.07 -0.04 2.28 2.23 1fryA29 PRO 19 HG2 0.05 0.10 -0.10 -0.04 2.03 2.04 1fryA29 PRO 19 HD2 0.09 -0.22 -1.45 -0.04 3.68 2.06 1fryA29 THR 20 H 0.03 0.22 -0.47 -0.55 8.28 7.51 1fryA29 THR 20 HA -0.02 0.12 0.67 -0.75 4.39 4.40 1fryA29 THR 20 HB -0.01 0.24 0.20 -0.04 4.32 4.71 1fryA29 THR 20 HG23 -0.18 -0.03 0.06 -0.04 1.22 1.03 1fryA29 VAL 21 H -0.00 0.24 -0.87 -0.55 8.24 7.06 1fryA29 VAL 21 HA -0.00 -0.15 0.33 -0.75 4.13 3.55 1fryA29 VAL 21 HB 0.00 -0.09 0.15 -0.04 2.12 2.15 1fryA29 VAL 21 HG13 0.00 0.09 0.06 -0.04 0.97 1.08 1fryA29 VAL 21 HG23 -0.01 -0.05 -0.26 -0.04 0.95 0.59 1fryA29 LEU 22 H -0.02 -0.51 0.19 -0.55 8.37 7.48 1fryA29 LEU 22 HA -0.03 0.11 0.46 -0.75 4.35 4.14 1fryA29 LEU 22 HB3 -0.10 0.10 -0.10 -0.04 1.64 1.50 1fryA29 LEU 22 HG -0.05 -0.02 -0.23 -0.04 1.64 1.30 1fryA29 LEU 22 HD13 -0.03 0.00 0.03 -0.04 0.93 0.88 1fryA29 LEU 22 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 1fryA29 LEU 22 HB2 -0.05 0.29 0.44 -0.04 1.64 2.28 1fryA29 ARG 23 H -0.08 0.29 0.11 -0.55 8.46 8.23 1fryA29 ARG 23 HA -0.01 0.27 0.72 -0.75 4.34 4.57 1fryA29 ARG 23 HB3 0.02 0.04 0.17 -0.04 1.80 1.98 1fryA29 ARG 23 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1fryA29 ARG 23 HD3 -0.00 0.02 0.05 -0.04 3.22 3.25 1fryA29 ARG 23 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.88 1fryA29 ARG 23 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 1fryA29 ARG 23 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1fryA29 ILE 24 H 0.00 -0.42 -0.28 -0.55 8.25 7.00 1fryA29 ILE 24 HA 0.04 0.31 0.90 -0.75 4.18 4.68 1fryA29 ILE 24 HB 0.06 0.05 -0.08 -0.04 1.89 1.88 1fryA29 ILE 24 HG13 0.02 -0.51 0.11 -0.04 1.21 0.79 1fryA29 ILE 24 HG23 0.16 0.04 -0.13 -0.04 0.93 0.95 1fryA29 ILE 24 HD13 0.09 0.04 -0.42 -0.04 0.88 0.54 1fryA29 ILE 24 HG12 0.05 0.04 -0.17 -0.04 1.49 1.38 1fryA29 ILE 25 H 0.01 -0.42 0.14 -0.55 8.25 7.43 1fryA29 ILE 25 HA 0.01 0.37 0.95 -0.75 4.18 4.75 1fryA29 ILE 25 HB 0.00 -0.23 0.12 -0.04 1.89 1.74 1fryA29 ILE 25 HG13 0.01 -0.15 0.15 -0.04 1.21 1.19 1fryA29 ILE 25 HG23 0.01 0.02 0.09 -0.04 0.93 1.01 1fryA29 ILE 25 HD13 0.02 0.10 0.09 -0.04 0.88 1.04 1fryA29 ILE 25 HG12 0.02 0.02 -0.21 -0.04 1.49 1.28 1fryA29 ARG 26 H -0.01 -0.43 0.12 -0.55 8.46 7.59 1fryA29 ARG 26 HA -0.01 0.02 0.32 -0.75 4.34 3.91 1fryA29 ARG 26 HB3 -0.01 0.08 0.20 -0.04 1.80 2.03 1fryA29 ARG 26 HG3 0.00 0.13 -0.68 -0.04 1.67 1.08 1fryA29 ARG 26 HD3 -0.00 0.07 0.07 -0.04 3.22 3.32 1fryA29 ARG 26 HB2 -0.00 0.02 0.11 -0.04 1.90 1.98 1fryA29 ARG 26 HG2 -0.00 -0.50 -0.72 -0.04 1.67 0.41 1fryA29 ARG 26 HD2 0.00 -0.04 -0.11 -0.04 3.22 3.04 1fryA29 ILE 27 H -0.00 -0.40 -1.13 -0.55 8.25 6.16 1fryA29 ILE 27 HA -0.00 0.27 0.90 -0.75 4.18 4.60 1fryA29 ILE 27 HB 0.00 -0.20 0.06 -0.04 1.89 1.70 1fryA29 ILE 27 HG13 -0.00 0.06 -0.47 -0.04 1.21 0.75 1fryA29 ILE 27 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 1fryA29 ILE 27 HD13 0.00 -0.10 0.07 -0.04 0.88 0.81 1fryA29 ILE 27 HG12 0.00 -0.05 -0.04 -0.04 1.49 1.37 1fryA29 ALA 28 H 0.00 -0.10 0.02 -0.55 8.40 7.77 1fryA29 ALA 28 HA 0.00 -0.00 0.30 -0.75 4.34 3.89 1fryA29 ALA 28 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.32 1fryA29 GLY 29 H 0.00 -0.04 -0.17 -0.55 8.43 7.67 1fryA29 GLY 29 HA2 0.00 0.12 0.04 -0.51 4.01 3.66 1fryA29 GLY 29 HA3 0.00 0.02 0.12 -0.51 4.01 3.64